(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydroimidazo[2,1-b]purin-4-one

C26H24F5N5O2 — CID 54580621

About (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydroimidazo[2,1-b]purin-4-one

(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 54580621) has the molecular formula C26H24F5N5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydroimidazo[2,1-b]purin-4-one.

Molecular Properties

• Compound Name: (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
• PubChem CID: 54580621
• Molecular Formula: C26H24F5N5O2
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.19
• IUPAC Name: (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
• SMILES: CCN1C(=O)c2nc(-c3cccc(OC(F)(F)F)c3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
• InChI: InChI=1S/C26H24F5N5O2/c1-4-34-24(37)21-23(36-13-20(14(2)3)32-25(34)36)35(12-15-8-9-18(27)19(28)10-15)22(33-21)16-6-5-7-17(11-16)38-26(29,30)31/h5-11,14,20H,4,12-13H2,1-3H3/t20-/m0/s1
• InChIKey: SLMYWTJQCPTYRI-FQEVSTJZSA-N
• XLogP: 5.45
• TPSA: 62.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?

The IUPAC name of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 54580621) is (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydroimidazo[2,1-b]purin-4-one.

What is the SMILES notation for (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?

The canonical SMILES for (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydroimidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3cccc(OC(F)(F)F)c3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12.

What is the InChIKey of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?

The InChIKey is SLMYWTJQCPTYRI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24F5N5O2/c1-4-34-24(37)21-23(36-13-20(14(2)3)32-25(34)36)35(12-15-8-9-18(27)19(28)10-15)22(33-21)16-6-5-7-17(11-16)38-26(29,30)31/h5-11,14,20H,4,12-13H2,1-3H3/t20-/m0/s1.

What are the key properties of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?

(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 533.50 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 54580621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).